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TiBi2S

Alexandria ALEX

Alex-ID: agm002884841 · Space group: I-42d (#122)

Basic Information

Formula
TiBi2S
Alex-ID
agm002884841
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
271.36
ų
Cell a
6.2000
Å
Cell b
6.2000
Å
Cell c
8.3098
Å
α angle
68.10
°
β angle
68.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiBi2S
S
2.00 · 25.0%
Bi
4.00 · 50.0%
Ti
2.00 · 25.0%

Energy & Stability

Energy above hull
1.1866
eV/atom
Formation energy
0.2847
eV/atom
Corrected total energy
-37.2908
eV
Raw total energy
-35.9639
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8716
Total magnetisation
2.3956
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Bi TiS

Computed at

2016-03-17 13:28:19

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002884841).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm002884841
data_agm002884841
_cell_length_a     6.19997
_cell_length_b     6.19997
_cell_length_c     8.30981
_cell_angle_alpha  68.09606
_cell_angle_beta   68.09606
_cell_angle_gamma  90.00000
_cell_volume       271.35527
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.25000 0.75000 0.50000 1.00000
  Bi1 Bi 0.63128 0.12500 0.25000 1.00000
  Bi2 Bi 0.11872 0.62500 0.25000 1.00000
  Bi3 Bi 0.37500 0.36872 0.75000 1.00000
  Bi4 Bi 0.87500 0.88128 0.75000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.75000 0.25000 0.50000 1.00000
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